[methyl-(2-oxocyclohexyl)carbamoyl]oxymethyl 3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoate

C16H23F3N2O6 — CID 154990181

IUPAC[methyl-(2-oxocyclohexyl)carbamoyl]oxymethyl 3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoate
SMILESCC(C)C(NC(=O)C(F)(F)F)C(=O)OCOC(=O)N(C)C1CCCCC1=O
InChIInChI=1S/C16H23F3N2O6/c1-9(2)12(20-14(24)16(17,18)19)13(23)26-8-27-15(25)21(3)10-6-4-5-7-11(10)22/h9-10,12H,4-8H2,1-3H3,(H,20,24)
InChIKeyYUHSRRPCOXWFPU-UHFFFAOYSA-N
MW396.36 g/mol
LogP1.77
Rot. Bonds6

About [methyl-(2-oxocyclohexyl)carbamoyl]oxymethyl 3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoate

[methyl-(2-oxocyclohexyl)carbamoyl]oxymethyl 3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoate (PubChem CID 154990181) has the molecular formula C16H23F3N2O6 and a molecular weight of 396.36 g/mol. Its IUPAC name is [methyl-(2-oxocyclohexyl)carbamoyl]oxymethyl 3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoate.

Molecular Properties

Compound Name[methyl-(2-oxocyclohexyl)carbamoyl]oxymethyl 3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoate
PubChem CID154990181
Molecular FormulaC16H23F3N2O6
Molecular Weight396.36 g/mol
Exact Mass396.15
IUPAC Name[methyl-(2-oxocyclohexyl)carbamoyl]oxymethyl 3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoate
SMILESCC(C)C(NC(=O)C(F)(F)F)C(=O)OCOC(=O)N(C)C1CCCCC1=O
InChIInChI=1S/C16H23F3N2O6/c1-9(2)12(20-14(24)16(17,18)19)13(23)26-8-27-15(25)21(3)10-6-4-5-7-11(10)22/h9-10,12H,4-8H2,1-3H3,(H,20,24)
InChIKeyYUHSRRPCOXWFPU-UHFFFAOYSA-N
XLogP1.77
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.36
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [methyl-(2-oxocyclohexyl)carbamoyl]oxymethyl 3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoate?
The IUPAC name of [methyl-(2-oxocyclohexyl)carbamoyl]oxymethyl 3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoate (CID 154990181) is [methyl-(2-oxocyclohexyl)carbamoyl]oxymethyl 3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoate.
What is the SMILES notation for [methyl-(2-oxocyclohexyl)carbamoyl]oxymethyl 3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoate?
The canonical SMILES for [methyl-(2-oxocyclohexyl)carbamoyl]oxymethyl 3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoate is CC(C)C(NC(=O)C(F)(F)F)C(=O)OCOC(=O)N(C)C1CCCCC1=O.
What is the InChIKey of [methyl-(2-oxocyclohexyl)carbamoyl]oxymethyl 3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoate?
The InChIKey is YUHSRRPCOXWFPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23F3N2O6/c1-9(2)12(20-14(24)16(17,18)19)13(23)26-8-27-15(25)21(3)10-6-4-5-7-11(10)22/h9-10,12H,4-8H2,1-3H3,(H,20,24).
What are the key properties of [methyl-(2-oxocyclohexyl)carbamoyl]oxymethyl 3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoate?
[methyl-(2-oxocyclohexyl)carbamoyl]oxymethyl 3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoate has a molecular weight of 396.36 g/mol, XLogP of 1.77, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [methyl-(2-oxocyclohexyl)carbamoyl]oxymethyl 3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoate is sourced from PubChem (CID 154990181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).